M. G. Kostenko, A. A. Rempel, S. V. Sharf, A. V. Lukoyanov, “Simulation of the short-range order in disordered cubic titanium monoxide TiO<nobr>$_{1.0}$</nobr>”, Pis'ma v Zh. Èksper. Teoret. Fiz., 2013, Volume 97, Issue 11,Pages <nobr>712

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Simulation of the short-range order in disordered cubic titanium monoxide TiO$_{1.0}$

M. G. Kostenko^a, A. A. Rempel^ba, S. V. Sharf^c, A. V. Lukoyanov^bd

^a Institute of Solid State Chemistry, Urals Branch of the Russian Academy of Sciences
^b Ural Federal University named after the First President of Russia B. N. Yeltsin, Ekaterinburg
^c Institute of Mathematics and Mechanics, Ural Branch of the Russian Academy of Sciences, Ekaterinburg
^d Institute of Metal Physics, Ural Division of the Russian Academy of Sciences

Abstract: A model of the atomic structure with the short-range order in the vacancy distribution for the disordered cubic phase of titanium monoxide TiO$_{1.0}$ has been proposed. The effect of the short-range order on the electronic structure and the stability of the compound has been studied by the supercell method within the DFT-GGA approximation with the use of pseudopotentials. It has been established that the appearance of the short-range order considerably decreases the total energy. The decrease in the energy is comparable with the energy gain during the ordering of the vacancies according to the type of monoclinic superstructure Ti$_5$O$_5$ to the long-range order parameter $\eta = 0.7$. It has been shown that the discrepancies between the theoretical and experimental electronic spectra of titanium monoxide can be explained by allowance for the short range order.

Received: 12.03.2013
Revised: 19.04.2013

DOI: 10.7868/S0370274X13110027